(E)-1-(4-bromophenyl)-3-(5-chloro-2-methylanilino)but-2-en-1-one

C17H15BrClNO — CID 39388474

IUPAC(E)-1-(4-bromophenyl)-3-(5-chloro-2-methylanilino)but-2-en-1-one
SMILESC/C(=C\C(=O)c1ccc(Br)cc1)Nc1cc(Cl)ccc1C
InChIInChI=1S/C17H15BrClNO/c1-11-3-8-15(19)10-16(11)20-12(2)9-17(21)13-4-6-14(18)7-5-13/h3-10,20H,1-2H3/b12-9+
InChIKeyJXEJECPYBKJHOF-FMIVXFBMSA-N
MW364.67 g/mol
LogP5.61
Rot. Bonds4

About (E)-1-(4-bromophenyl)-3-(5-chloro-2-methylanilino)but-2-en-1-one

(E)-1-(4-bromophenyl)-3-(5-chloro-2-methylanilino)but-2-en-1-one (PubChem CID 39388474) has the molecular formula C17H15BrClNO and a molecular weight of 364.67 g/mol. Its IUPAC name is (E)-1-(4-bromophenyl)-3-(5-chloro-2-methylanilino)but-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-bromophenyl)-3-(5-chloro-2-methylanilino)but-2-en-1-one
PubChem CID39388474
Molecular FormulaC17H15BrClNO
Molecular Weight364.67 g/mol
Exact Mass363.00
IUPAC Name(E)-1-(4-bromophenyl)-3-(5-chloro-2-methylanilino)but-2-en-1-one
SMILESC/C(=C\C(=O)c1ccc(Br)cc1)Nc1cc(Cl)ccc1C
InChIInChI=1S/C17H15BrClNO/c1-11-3-8-15(19)10-16(11)20-12(2)9-17(21)13-4-6-14(18)7-5-13/h3-10,20H,1-2H3/b12-9+
InChIKeyJXEJECPYBKJHOF-FMIVXFBMSA-N
XLogP5.61
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.67
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-1-(4-chlorophenyl)-3-(2,5-dimethylanilino)but-2-en-1-one
CID 39346936
(E)-3-(2-bromo-4-chloroanilino)-1-(4-methylphenyl)but-2-en-1-one
CID 39346824
(E)-3-(3-bromo-4-chloroanilino)-1-(4-bromophenyl)but-2-en-1-one
CID 39346904
2-(4-bromoanilino)-N-(5-chloro-2-methylphenyl)acetamide
CID 7492460
N'-[(Z)-(4-bromophenyl)methylideneamino]-N-(5-chloro-2-methylphenyl)oxamide
CID 94850508
4-bromo-N-(2,5-dichlorophenyl)benzamide
CID 763593
4-[(5-chloro-2-methylphenyl)carbamoyl]benzoic acid
CID 43386540
N,N'-bis(5-chloro-2-methylphenyl)propanediamide
CID 1340673
(Z)-1-(4-bromophenyl)-3-(4-methoxyanilino)but-2-en-1-one
CID 5408042
N-(5-chloro-2-methylphenyl)-3,5-dimethylbenzamide
CID 918666
(2S)-2-bromo-N-(5-chloro-2-methylphenyl)propanamide
CID 94063637
N-(2-amino-5-chlorophenyl)-5-bromo-2-methylbenzamide
CID 65306711

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-bromophenyl)-3-(5-chloro-2-methylanilino)but-2-en-1-one?
The IUPAC name of (E)-1-(4-bromophenyl)-3-(5-chloro-2-methylanilino)but-2-en-1-one (CID 39388474) is (E)-1-(4-bromophenyl)-3-(5-chloro-2-methylanilino)but-2-en-1-one.
What is the SMILES notation for (E)-1-(4-bromophenyl)-3-(5-chloro-2-methylanilino)but-2-en-1-one?
The canonical SMILES for (E)-1-(4-bromophenyl)-3-(5-chloro-2-methylanilino)but-2-en-1-one is C/C(=C\C(=O)c1ccc(Br)cc1)Nc1cc(Cl)ccc1C.
What is the InChIKey of (E)-1-(4-bromophenyl)-3-(5-chloro-2-methylanilino)but-2-en-1-one?
The InChIKey is JXEJECPYBKJHOF-FMIVXFBMSA-N. The full InChI is InChI=1S/C17H15BrClNO/c1-11-3-8-15(19)10-16(11)20-12(2)9-17(21)13-4-6-14(18)7-5-13/h3-10,20H,1-2H3/b12-9+.
What are the key properties of (E)-1-(4-bromophenyl)-3-(5-chloro-2-methylanilino)but-2-en-1-one?
(E)-1-(4-bromophenyl)-3-(5-chloro-2-methylanilino)but-2-en-1-one has a molecular weight of 364.67 g/mol, XLogP of 5.61, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-bromophenyl)-3-(5-chloro-2-methylanilino)but-2-en-1-one is sourced from PubChem (CID 39388474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).